structuretoolkit.analyse.spatial.set_to_high_symmetry_points

structuretoolkit.analyse.spatial.set_to_high_symmetry_points(positions: ndarray, structure: Atoms, neigh, decimals: int = 4) → ndarray

Adjusts the positions to the nearest high symmetry points in the structure.

Parameters:

• positions (np.ndarray) – The positions to be adjusted.

• structure (Atoms) – The atomic structure.

• neigh – The neighborhood information.

• decimals (int) – The number of decimal places to round the positions.

Returns:

The adjusted positions.

Return type:

np.ndarray

Raises:

ValueError – If high symmetry points could not be detected after 10 iterations.